Geometry & MOs

Info

ID:	389021
PubChem CID:	134990921
Reduced:	BrNO4C20H22 (1)
Stoich.:	ABC4D20E22 (1)
Weight, g/mol:	446.145342
ΔH_f, kcal/mol:	-127.29
Dipole, Da:	3.68
IP(EA), eV:	-8.88(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

Drug info:

PubChemData

Smile

CC(=O)OC1=C(C=C2CCN(C3C2=C1C4(C3)CC(C(=O)C=C4)Br)C)OC

DOS

IR

Vibrations